Information card for entry 2214925

Structure parameters

• Chemical name: 5-Carboxy-1-carboxymethyl-2-oxidopyridinium
• Formula: C8 H7 N O5
• Calculated formula: C8 H7 N O5
• SMILES: OC(=O)c1cn(c(=O)cc1)CC(=O)O
• Title of publication: 5-Carboxy-1-carboxymethyl-2-oxidopyridinium
• Authors of publication: Yin-Hua He; Yun-long Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3422 - o3422
• a: 8.0116 ± 0.0003 Å
• b: 10.1247 ± 0.0004 Å
• c: 10.6618 ± 0.0004 Å
• α: 90°
• β: 101.788 ± 0.002°
• γ: 90°
• Cell volume: 846.59 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes